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PUBCHEM-ZINC00401890

 MMsINC code: MMs02675962
Type: Neutral
Formula: C14H14ClN3O2
SMILES:   Clc1cc(NC(=O)NCc2ncccc2)c(OC)cc1
InChI:   InChI=1/C14H14ClN3O2/c1-20-13-6-5-10(15)8-12(13)18-14(19)17-9-11-4-2-3-7-16-11/h2-8H,9H2,1H3,(H2,17,18,19)

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Potential Energy
Epot(MMFF94)=49.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.738 g/mol  logS: -2.87554  SlogP: 3.3317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341115  Sterimol/B1: 2.52653  Sterimol/B2: 3.26603  Sterimol/B3: 3.37511
  Sterimol/B4: 8.67563  Sterimol/L: 15.8908 
 
 Surface and Volume Properties
  Accessible surface: 529.807  Positive charged surface: 335.068  Negative charged surface: 194.738  Volume: 266.375
  Hydrophobic surface: 444.639  Hydrophilic surface: 85.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.